Compound Detail
CHEMBL4475826
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O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)C(O)C(O)(C(F)(F)F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4475826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLMCCQBMCHEBOW-QWAKEFERSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
5.71
ALogP
4
HBA
3
HBD
82.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.46 | 6.655 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe... | 31223447 |
| Cholesteryl ester transfer protein | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr... | 31223447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Cholesteryl ester transfer protein | 2 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | ADMET | 2 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine